4-tert-butyl-3-(2,2-dimethylpropyl)oxane

C14H28O — CID 23537836

IUPAC4-tert-butyl-3-(2,2-dimethylpropyl)oxane
SMILESCC(C)(C)CC1COCCC1C(C)(C)C
InChIInChI=1S/C14H28O/c1-13(2,3)9-11-10-15-8-7-12(11)14(4,5)6/h11-12H,7-10H2,1-6H3
InChIKeyXFEQKURUFHMECZ-UHFFFAOYSA-N
MW212.38 g/mol
LogP4.12
Rot. Bonds1

About 4-tert-butyl-3-(2,2-dimethylpropyl)oxane

4-tert-butyl-3-(2,2-dimethylpropyl)oxane (PubChem CID 23537836) has the molecular formula C14H28O and a molecular weight of 212.38 g/mol. Its IUPAC name is 4-tert-butyl-3-(2,2-dimethylpropyl)oxane.

Molecular Properties

Compound Name4-tert-butyl-3-(2,2-dimethylpropyl)oxane
PubChem CID23537836
Molecular FormulaC14H28O
Molecular Weight212.38 g/mol
Exact Mass212.21
IUPAC Name4-tert-butyl-3-(2,2-dimethylpropyl)oxane
SMILESCC(C)(C)CC1COCCC1C(C)(C)C
InChIInChI=1S/C14H28O/c1-13(2,3)9-11-10-15-8-7-12(11)14(4,5)6/h11-12H,7-10H2,1-6H3
InChIKeyXFEQKURUFHMECZ-UHFFFAOYSA-N
XLogP4.12
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.38
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2H-Pyran, 3-heptyltetrahydro-
CID 68443944
2-Tert-butyloxane
CID 21482440
1-Tert-butyl-4-(methoxymethyl)cyclohexane
CID 134855077
4-tert-butyltetrahydro-2H-pyran
CID 13451149
4-Methyl-4-propyloxane
CID 57602887
(2S,5R)-2-tert-butyl-5-methyloxane
CID 90348358
(2R,4S)-2-tert-butyl-4-methyloxane
CID 132040256
(3R,4S)-2-ethyl-6-fluoro-3,4,5-trimethyloxane
CID 58241376
2-Ethyl-6-fluoro-3,4,5-trimethyloxane
CID 59595644
(3S)-3,4-ditert-butyl-5-(1-fluoroethyl)oxane
CID 89936024
(5S)-4,5-ditert-butyl-2-(fluoromethyl)oxane
CID 89936028
(4S)-3,4-ditert-butyl-2-(1-fluoroethyl)oxane
CID 89936033

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-(2,2-dimethylpropyl)oxane?
The IUPAC name of 4-tert-butyl-3-(2,2-dimethylpropyl)oxane (CID 23537836) is 4-tert-butyl-3-(2,2-dimethylpropyl)oxane.
What is the SMILES notation for 4-tert-butyl-3-(2,2-dimethylpropyl)oxane?
The canonical SMILES for 4-tert-butyl-3-(2,2-dimethylpropyl)oxane is CC(C)(C)CC1COCCC1C(C)(C)C.
What is the InChIKey of 4-tert-butyl-3-(2,2-dimethylpropyl)oxane?
The InChIKey is XFEQKURUFHMECZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O/c1-13(2,3)9-11-10-15-8-7-12(11)14(4,5)6/h11-12H,7-10H2,1-6H3.
What are the key properties of 4-tert-butyl-3-(2,2-dimethylpropyl)oxane?
4-tert-butyl-3-(2,2-dimethylpropyl)oxane has a molecular weight of 212.38 g/mol, XLogP of 4.12, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-(2,2-dimethylpropyl)oxane is sourced from PubChem (CID 23537836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).